3-(3-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 732253
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O2/c1-28-22-6-2-4-18(12-22)8-10-23(27)26-16-20-7-9-21(26)17-25(15-20)14-19-5-3-11-24-13-19/h2-6,11-13,20-21H,7-10,14-17H2,1H3/t20-,21+/m0/s1
• InChIKey: PIFQPYWBLIENGG-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(3-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3-methoxyphenyl)propanoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07294856
• LogD (pH = 7.4): 1.8263518
• Log P: 2.4623075
• 摩尔折射率: 110.3726 cm^3
• 极化性: 43.075794 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.85
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6